1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea

C14H14ClN3O2S2 — CID 19678575

IUPAC1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H14ClN3O2S2/c1-16-14(21)17-11-6-8-13(9-7-11)22(19,20)18-12-4-2-10(15)3-5-12/h2-9,18H,1H3,(H2,16,17,21)
InChIKeyCCOLIAPUTGZUAZ-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.06
Rot. Bonds4

About 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea

1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea (PubChem CID 19678575) has the molecular formula C14H14ClN3O2S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea
PubChem CID19678575
Molecular FormulaC14H14ClN3O2S2
Molecular Weight355.87 g/mol
Exact Mass355.02
IUPAC Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H14ClN3O2S2/c1-16-14(21)17-11-6-8-13(9-7-11)22(19,20)18-12-4-2-10(15)3-5-12/h2-9,18H,1H3,(H2,16,17,21)
InChIKeyCCOLIAPUTGZUAZ-UHFFFAOYSA-N
XLogP3.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 730546
AI-204/31750036
CID 730672
1-(3-Iodanylphenyl)-3-(4-Sulfamoylphenyl)thiourea
CID 122199224
1-(3,5-Dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4832002
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
1-(4-Chlorophenyl)-3-(3-sulfamoylphenyl)urea
CID 4157467
1-(3-Chlorophenyl)-3-(4-sulfamoylphenyl)urea
CID 307505
1-Cyclohexyl-3-(4-sulfamoylphenyl)thiourea
CID 892446
4-{[(4-Chloro-2-fluorophenyl)carbamoyl]amino}benzenesulfonamide
CID 17250082
1-(3-Chloro-4-fluorophenyl)-3-(4-sulfamoylphenyl)urea
CID 27870091
1-(4-Chlorophenyl)-3-(4-(methylsulfonyl)phenyl)urea
CID 44447101
N-(4-chlorophenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53371960

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea?
The IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea (CID 19678575) is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea is CNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea?
The InChIKey is CCOLIAPUTGZUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S2/c1-16-14(21)17-11-6-8-13(9-7-11)22(19,20)18-12-4-2-10(15)3-5-12/h2-9,18H,1H3,(H2,16,17,21).
What are the key properties of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea?
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea has a molecular weight of 355.87 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea is sourced from PubChem (CID 19678575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).